eHiST Tune and Score methods are published with validation results
Our article on eHiTS Tune and Score is now available online:
Improving molecular docking through eHiTS’ tunable scoring function
Journal of Computer-Aided Molecular Design
DOI: 10.1007/s10822-011-9482-5
The article contains lots of useful information about eHiTS Score and Tune algorithms, as well as it gives validation of the same using a number of test sets, including CDK2 and BACE1 for pose prediction, DUD for virtual screening and PDBBind for affinity prediction. eHiTS results are compared with other programs’ published results where such data were available. For example enrichment results on the DUD set were compared using results from Cross et.al (DOI: 10.1021/ci900056c)
In conclusion, the article states that knowledge-based approaches are mainstream methods today, because they benefit from the ever expanding base of experimental data and from continuous progress in computational methods, and that score tuning is a natural extension of that concept. The authors also hope to solicit for wider use of the score tuning methodology and creation of test sets in the user community.
See the full article here
http://www.springerlink.com/content/r1t66167718h5110/